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NCID-ZINC01574917

 MMsINC code: MMs02233904
Type: Neutral
Formula: C16H14S2
SMILES:   S(C=1CCC=1Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C16H14S2/c1-3-7-13(8-4-1)17-15-11-12-16(15)18-14-9-5-2-6-10-14/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.42 g/mol  logS: -5.77162  SlogP: 5.5764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654425  Sterimol/B1: 2.93937  Sterimol/B2: 3.26552  Sterimol/B3: 3.88716
  Sterimol/B4: 4.27447  Sterimol/L: 16.0935 
 
 Surface and Volume Properties
  Accessible surface: 502.349  Positive charged surface: 211.456  Negative charged surface: 228.917  Volume: 267.5
  Hydrophobic surface: 502.349  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.